263 citations · 389 across the 10 of their papers we have counts for
10 papers
Thermodynamics of Hydration from the Perspective of the Molecular Quasi-Chemical Theory of Solutions
Dilipkumar N. Asthagiri, Michael E. Paulaitis, Lawrence R. Pratt
The quasi-chemical organization of the potential distribution theorem -- molecular quasi-chemical theory (QCT) -- enables practical calculations and also provides a conceptual fram…
Long-Range Interactions Dominate the Inverse-Temperature Dependence of Polypeptide Hydration Free Energies
Dheeraj S. Tomar, Michael E. Paulaitis, Lawrence R. Pratt +1
Direct, all-atom calculations of the free energy of hydration of aqueous deca-alanine structures --- holistically including backbone and side-chain interactions together --- show t…
Loop-Closure and Gaussian Models of Collective Structural Characteristics of Capped PEO Oligomers in Water
M. I. Chaudhari, L. R. Pratt, M. E. Paulaitis
Parallel-tempering MD results for a CH(CH-O-CH)CH chain in water are exploited as a data-base for analysis of collective structural characteristics of the PEO g…
Direct observation of a hydrophobic bond in loop-closure of a capped (-OCH2CH2-)n oligomer in water
Mangesh I. Chaudhari, Lawrence R. Pratt, Michael E. Paulaitis
The small r variation of the probability density P(r) for end-to-end separations of a -CH2CH3 capped (-OCH2CH2-)n oligomer in water is computed to be closely similar to the CH4 ...…
Quasi-chemical theory with a soft cutoff
Shaji Chempath, Lawrence R. Pratt, M. E. Paulaitis
In view of the wide success of molecular quasi-chemical theory of liquids, this paper develops the soft-cutoff version of that theory. This development has important practical cons…
Balancing Local Order and Long-Ranged Interactions in the Molecular Theory of Liquid Water
J. K. Shah, D. Asthagiri, L. R. Pratt +1
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid…